K(Hg3H)2
Alexandria ALEXAlex-ID: agm005772277 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2637_spg15
K2Hg7 HgH4 Hg
2023-07-12 20:48:00.465913
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772277).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm005772277
data_agm005772277
_cell_length_a 15.67653
_cell_length_b 14.80568
_cell_length_c 14.80557
_cell_angle_alpha 46.49273
_cell_angle_beta 154.75885
_cell_angle_gamma 154.75899
_cell_volume 437.93110
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.25000 0.95684 0.04316 1.00000
K2 K 0.75000 0.04316 0.95684 1.00000
Hg1 Hg 0.44911 0.20759 0.63623 1.00000
Hg2 Hg 0.05089 0.36377 0.79241 1.00000
Hg3 Hg 0.55089 0.79241 0.36377 1.00000
Hg4 Hg 0.94911 0.63623 0.20759 1.00000
Hg5 Hg 0.89895 0.07989 0.68612 1.00000
Hg6 Hg 0.60105 0.31388 0.92010 1.00000
Hg7 Hg 0.10105 0.92011 0.31388 1.00000
Hg8 Hg 0.39895 0.68612 0.07990 1.00000
Hg9 Hg 0.47909 0.35854 0.23131 1.00000
Hg10 Hg 0.02091 0.76869 0.64146 1.00000
Hg11 Hg 0.52091 0.64146 0.76869 1.00000
Hg12 Hg 0.97909 0.23131 0.35854 1.00000
H1 H 0.37118 0.54189 0.42959 1.00000
H2 H 0.12882 0.57041 0.45811 1.00000
H3 H 0.62882 0.45811 0.57041 1.00000
H4 H 0.87118 0.42959 0.54189 1.00000
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